2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid

C28H31NO4 — CID 89319005

IUPAC2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
SMILESC=C(C)c1ccc(-c2cccc([C@H](CCCC)Oc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIInChI=1S/C28H31NO4/c1-5-6-10-27(33-23-15-16-26(20(4)17-23)32-18-28(30)31)25-9-7-8-24(29-25)22-13-11-21(12-14-22)19(2)3/h7-9,11-17,27H,2,5-6,10,18H2,1,3-4H3,(H,30,31)/t27-/m0/s1
InChIKeyNCVGBFKCCNYYCI-MHZLTWQESA-N
MW445.56 g/mol
LogP6.86
Rot. Bonds11

About 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid

2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid (PubChem CID 89319005) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
PubChem CID89319005
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
SMILESC=C(C)c1ccc(-c2cccc([C@H](CCCC)Oc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIInChI=1S/C28H31NO4/c1-5-6-10-27(33-23-15-16-26(20(4)17-23)32-18-28(30)31)25-9-7-8-24(29-25)22-13-11-21(12-14-22)19(2)3/h7-9,11-17,27H,2,5-6,10,18H2,1,3-4H3,(H,30,31)/t27-/m0/s1
InChIKeyNCVGBFKCCNYYCI-MHZLTWQESA-N
XLogP6.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid (CID 89319005) is 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid is C=C(C)c1ccc(-c2cccc([C@H](CCCC)Oc3ccc(OCC(=O)O)c(C)c3)n2)cc1.
What is the InChIKey of 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid?
The InChIKey is NCVGBFKCCNYYCI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-6-10-27(33-23-15-16-26(20(4)17-23)32-18-28(30)31)25-9-7-8-24(29-25)22-13-11-21(12-14-22)19(2)3/h7-9,11-17,27H,2,5-6,10,18H2,1,3-4H3,(H,30,31)/t27-/m0/s1.
What are the key properties of 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid?
2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid has a molecular weight of 445.56 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid is sourced from PubChem (CID 89319005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).